Mass spectrometric system for rapid, automatic and specific identification and quantitation of compounds

Claim 2

In a mass spectrometric system comprised of (i) means for measuring the mass spectra of sample compounds; (ii) means for introducing a sample of a pure compound or a mixture of compounds into said measuring means; (iii) means for controlling the operation of said measuring means so as to measure the intensities of one or more mass peaks of said sample; and (iv) means for data input and output electrically coupled to said control means and to means for analyzing said mass peaks, said analysis means comprising: a. first means for storing the mass spectrum of at least one target compound or a contracted mass spectrum thereof; b. second means for storing at least one spectral matching criterion; c. means for matching said measured mass peaks to corresponding mass peaks of said stored spectrum of said target compound on a probabilistic basis, the degree of said matching being determined with respect to said spectral matching criterion, said matching means being electrically coupled to said first and second storage means and to said measuring means, whereby, said target compound is identified as being present in said sample or as not being present therein in accordance with said spectral matching criterion.

Claim 3

The invention of claim 1 wherein the presence or absence of said target compound is confirmed by said matching means by a plurality of matching cycles.

Claim 4

The invention of claim 1 wherein the mass spectra of a plurality of target compounds, or contracted spectra thereof, are stored in said first storage means, and wherein the presence or absence of all or a subset of said target compounds is determined by said matching means, said matching means matching said measured mass peaks to the corresponding mass peaks of said stored spectra of each of said target compounds, or subset thereof.

Claim 5

The invention of claim 1 wherein said matching means comprises: i. means for determining a probabilistic measure of the likelihood of the presence of said target compound based upon said measured mass peaks, said determination means being electrically coupled to said first storage means and said measuring means; and ii. first means for comparing said probabilistic measure to said spectral matching criterion, said comparison means being electrically coupled to said determination means and said second storage means.

Claim 6

The invention of claim 4 wherein said matching means has in addition thereto third means for storing a uniqueness factor for each mass peak in said mass spectrum of said target compound, said uniqueness factor reflecting the number of randomly selected mass spectra from a universe of compounds of interest which would have to be examined to find one having said mass peak, said third storage means being electrically coupled to said means for determining a probabilistic measure, said determination means determining, for each of said measured mass peaks, the corresponding uniqueness factor thereof and operating upon said factors to determine said probabilistic measure.

Claim 7

The invention of claim 4 wherein said matching means has in addition thereto second means for comparing the relative intensities of said measured mass peaks to the corresponding relative intensities of the mass peaks of said target compound's spectrum, said second comparison means being electrically coupled to said first storage means, said measuring means and to said means for determining a probabilistic measure, said mass spectrum of said target compound, stored in said first storage means, including the relative intensities of the mass peaks comprising said spectrum, and said determination means being arranged and configured to adjust said probabilistic measure based upon said comparison of said relative intensities.

Claim 8

The invention of claim 6 wherein said means for comparing relative intensities is arranged and configured to apply a tolerance window in making said comparisons.

Claim 9

The invention of claim 4 wherein said matching means has in addition thereto means for determining a measure of the quantity of said target compound in said sample, said quantity determination means being electrically coupled to said measuring means and said means for determining a probabilistic measure, said measure determination means being arranged and configured to adjust said probabilistic measure based upon said measure of quantity.

Claim 10

The invention of claim 4 wherein said matching means has in addition thereto: i. third means for storing a uniqueness factor for each mass peak in said mass spectrum of said target compound, said uniqueness factor reflecting the number of randomly selected mass spectra from a universe of compounds of interest which would have to be examined to find one having said mass peak, said third storage means being electrically coupled to said means for determining a probabilistic measure; and ii. second means for comparing the relative intensities of the mass peaks of said target compound's spectrum, said second comparison means being electrically coupled to said measuring means, said first storage means and to said means for determining a probabilistic measure, said mass spectrum of said target compound, stored in said first storage means, including the relative intensities of the peaks comprising said spectrum, said determination means determining, for each of said measured mass peaks, the corresponding uniqueness factor thereof, and being arranged and configured to determine said probabilistic measure based upon said uniqueness factors and the comparison of said relative intensities.

Claim 11

The invention of claim 4 wherein said matching means has in addition thereto. i. third means for storing a uniqueness factor for each mass peak in said mass spectrum of said target compound, said uniqueness factor reflecting the number of randomly selected mass spectra from a universe of compounds of interest which would have to be examined to find one having said mass peak, said third storage means being electrically coupled to said means for determining a probabilistic measure; and ii. means for determining a measure of the quantity of said target compound in said sample, said quantity determination means being electrically coupled to said measuring means and said means for determining a probabilistic measure, said determination means determining, for each of said measured mass peaks, the corresponding uniqueness factor thereof, and being arranged and configured to determine said probabilistic measure based upon said uniqueness factors and said measure of quantity.

Claim 12

The invention of claim 4 wherein said matching means has in addition thereto: i. third means for storing a uniqueness factor for each mass peak in said mass spectrum of said target compound, said uniqueness factor reflecting the number of randomly selected mass spectra from a universe of compounds of interest which would have to be examined to find one having said mass peak, said third storage means being electrically coupled to said means for determining a probabilistic measure; ii. second means for comparing the relative intensities of said measured mass peaks to the corresponding relative intensities of the mass peaks of said target compound's spectrum, said second comparison means being electrically coupled to said measuring means, said first storage means and to said means for determining a probabilistic measure, said mass spectrum of said target compound, stored in said first storage means, including the relative intensities of the peaks comprising said spectrum; and iii. means for determining a measure of the quantity of said target compound in said sample, said quantity determination means being electrically coupled to said measuring means and said means for determining a probabilistic measure, said determination means determining, for each of said measured mass peaks, the corresponding uniqueness factor thereof, and being arranged and configured to determine said probabilisitic measure based upon said uniqueness factors, the comparison of said relative intensities and said measure of quantity.

Claim 13

The invention of claim 4 wherein the mass spectra of a plurality of target compounds, or contracted spectra thereof, are stored in said first storage means, and wherein the presence or absence of all or a subset of said target compounds is determined by said matching means, said means for determining a probabilistic measure being electrically coupled to said means for controlling said measuring means and providing thereto a "skip to next target compound" signal whenever said probabilistic measure of the likelihood of the presence of any of said target compounds exceeds a predetermined value, said control means being responsive to said signal.

Claim 14

In a mass spectrometric system, comprised of (i) means for measuring the mass spectra of sample compounds; (ii) means for introducing a sample of a pure compound or a mixture of compounds into said measuring means; (iii) means for controlling the operation of said measuring means so as to measure the intensities of one or more mass peaks of said sample; and (iv) means for data input and output electrically coupled to said control means and to means for analyzing said mass peaks, said analysis means comprising: a. first means for storing the mass spectrum of at least one target compound or a contracted mass spectrum thereof; b. second means for storing at least one spectral matching criterion; c. means for matching said measrued mass peaks to corresponding mass peaks of said stored spectrum of said target compound in accordance with said spectral matching criterion, said matching means being electrically coupled to said first and second storage means and to said measuring means; and d. third means for storing background mass peak intensities at at least the mass peak positions of said target compound's mass spectrum, said third storage means being electrically coupled to said matching means, and said matching means being electrically coupled to said means for controlling said measuring means and providing thereto a "skip to next mass" signal whenever the intensity of any measured mass peak falls below the corresponding background intensity, said control means being responsive to said signal, whereby, said target compound is identified as being present is said sample or as not being present therein in accordance with said spectral matching criterion.

Claim 15

In a mass spectrometric system, comprised of (i) means for measuring the mass spectra of sample compounds; (ii) means for introducing a sample of a pure compound or a mixture of compounds into said measuring means; (iii) means for controlling the operation of said measuring means so as to measure the intensities of one or more mass peaks of said sample; and (iv) means for data input and output electrically coupled to said control means and to means for analyzing said mass peaks, said analysis means comprising: a. first means for storing the mass spectrum of at least one target compound or a contracted mass spectrum thereof; b. second means for storing at least one spectral matching criterion; c. means for matching said measrued mass peaks to corresponding mass peaks of said stored spectrum of said target compound in accordance with said spectral matching criterion, said matching means being electrically coupled to said first and second storage means and to said measuring means; and d. third means for storing background mass peak intensities at at least the mass peak positions of said target compound's mass spectrum, said third storage means being electrically coupled to said matching means, and said matching means being electrically coupled to said means for controlling said measuring means and providing thereto a "skip to next mass" signal whenever the intensity of any measured mass peak falls below the corresponding background intensity, said control means being responsive to said signal, whereby, said target compound is identified as being present is said sample or as not being present therein in accordance with said spectral matching criterion.

Claim 16

In a mass spectrometric system comprised of (i) means for measuring the mass spectra of sample compounds; (ii) means for introducing a sample of a pure compound or a mixture of compounds into said measuring means; (iii) means for controlling the operation of said measuring means so as to measure the intensities of one or more mass peaks of said sample; and (iv) means for data input and output electrically coupled to said control means and to means for analyzing said mass peaks, said analysis means comprising: a. first means for storing the mass spectrum of at least one target compound or a contracted mass spectrum thereof; b. second means for storing at least one spectral matching criterion; c. third means for storing a predetermined sensitivity factor with respect to each mass peak of said target compound's sepctrum, said sensitivity factor relating the measured intensity of each mass peak to a quantity of said target compound; d. means for determining a measure of quantity of said target compound in said sample based upon the intensities of said measured mass peaks and said corresponding sensitivity factors, the mass peak at which the least quantity of said target compound is determined being stored in said second storage means as a reference peak, said quantity determination means being electrically coupled to said second and third storage means and to said measuring means; e. means for predicting the intensity of a mass peak of said sample at least one other mass position of said target compound's mass spectrum said prediction being based upon the intensity of said reference peak and said mass spectral data for said target compound, said prediction means being electrically coupled to said first and second storage means; and f. means for comprising the intensity of each measured mass peak to the intensity predicted therefor with respect to a predetermined tolerance, said comparison means being electrically coupled to said prediction means and to said measuring means, whereby, a mass peak is considered contaminated if its measured intensity exceeds said predicted intensity by more than said tolerance and said mass peak is considered uncontaminated if its measured intensity agress with said predicted intensity. within said tolerance, and said target compound is identified as being present in said sample or as not being present therein as a function of the number of uncontaminated mass peaks measured at mass positions of its spectrum and their uniqueness.

Claim 17

In a mass spectrometric system comprised of (i) means for measuring the mass spectra of sample compounds; (ii) means for introducing a sample of a pure compound or a mixture of compounds into said measuring means; (iii) means for controlling the operation of said measuring means so as to measure the intensities of one or more mass peaks of said sample; and (iv) means for data input and output electrically coupled to said control means and to means for analyzing said mass peaks, said analysis means comprising: a. first means for storing the mass spectrum of at least one target compound or a contracted mass spectrum thereof; b. second means for storing at least one spectral matching criterion; c. third means for storing a predetermined sensitivity factor with respect to each mass peak of said target compound's sepctrum, said sensitivity factor relating the measured intensity of each mass peak to a quantity of said target compound; d. means for determining a measure of quantity of said target compound in said sample based upon the intensities of said measured mass peaks and said corresponding sensitivity factors, the mass peak at which the least quantity of said target compound is determined being stored in said second storage means as a reference peak, said quantity determination means being electrically coupled to said second and third storage means and to said measuring means; e. means for predicting the intensity of a mass peak of said sample at least one other mass position of said target compound's mass spectrum said prediction being based upon the intensity of said reference peak and said mass spectral data for said target compound, said prediction means being electrically coupled to said first and second storage means; and f. means for comprising the intensity of each measured mass peak to the intensity predicted therefor with respect to a predetermined tolerance, said comparison means being electrically coupled to said prediction means and to said measuring means, whereby, a mass peak is considered contaminated if its measured intensity exceeds said predicted intensity by more than said tolerance and said mass peak is considered uncontaminated if its measured intensity agress with said predicted intensity. within said tolerance, and said target compound is identified as being present in said sample or as not being present therein as a function of the number of uncontaminated mass peaks measured at mass positions of its spectrum and their uniqueness.

Claim 18

The invention of claim 14 wherein said means for predicting intensities is electrically coupled to said means for controlling said measuring means and provides thereto said predicted intensities, said control means being arranged and configured to respond thereto by adjusting the sensitivity of said measuring means to a level appropriate for the accurate measurement of each mass peak at said predicted intensity.

Claim 19

The invention of claim 14 wherein said quantity determination means estimates the quantity of said target compound in said sample by determining a measure of the quantity thereof based upon the intensity of at least one uncontaminated mass peak and the corresponding sensitivity factor at the mass position thereof.

Claim 20

The invention of claim 16 wherein said quantity determination means estimates the quantity of said target compound in said sample by averaging the measures of quantity determined at said uncontaminated mass peaks.

Claim 21

The invention of claim 16 wherein the mass spectra of a plurality of target compounds, or contracted spectra thereof, are stored in said first storage means, and wherein the presence of absence of all or a subset of said target compounds is determined, said quantity determination means being electrically coupled to said means for controlling said measuring means and providing thereto a "skip to next target compound" signal whenever said estimate of the quantity of any target compound is less than a predetermined value, said control means being responsive to said signal.

Claim 22

In a mass spectrometric system comprised of (i) means for measuring the mass spectra of sample compounds; (ii) means for introducing a sample of a pure compound or a mixture of compounds into said measuring means; and (iii) means for controlling the operation of said measuring means so as to measure the intensities of one or more mass peaks of said sample; and (iv) means for the data input and output electrically coupled to said control means and to means for anaylzing said mass peaks, said anaylsis means comprising: a. first means for storing the mass spectrum of at least one target compound or a contracted mass spectrum thereof; b. second means for storing at least one spectral matching criterion; c. third means for storing a predetermined sensitivity factor with respect to each mass peak of said target compound's spectrum, said sensitivity factor relating the measured intensity of each mass peak to a quantity of said target compound; d. means for determining a measure of quantity of said target compund in said sample based upon the intensities of said measured mass peaks and said corresponding sensitivity factors, the mass peak at which the least quantity of said target compound is determined being stored in said second storage means as a reference peak, said quantity determination means being electrically coupled to said second and third storage means and to said measuring means; e. means for predicting the intensity of a mass peak of said sample at at least one other mass position of said target compound's mass spectrum, said prediction being based upon the intensity of said reference peak and said mass spectral data for said target compound, said prediction means being electrically coupled to said first and second storage means; f. first means for comparing the intensity of each measured mass peak to the intensity predicted therefor with respect to a predetermined tolerance, said comparison means being electrically coupled to said prediction means and to said measuring means, a mass peak being considered contaminated if its measured intensity exceeds said predicted intensity by more than said tolerance and uncontaminated if its measured intensity agrees with said predicted intensity within said tolerance; g. means for determining a probabilistic measure of the likelihood of the presence of said target compound based upon said uncontaminated mass peaks measured, said means for determining a probabilistic measure being electrically coupled to said first comparison means; and h. second means for comparing said probabilistic measure to said spectral matching criteria, said second comparison means being electrically coupled to said means for determining a probabilistic measure and to said second storage means, whereby, said target compound is identified as being present in said sample or as not being present therein in accordance with said spectral matching criterion.

Claim 23

In a mass spectrometric system comprised of (i) means for measuring the mass spectra of sample compounds; (ii) means for introducing a sample of a pure compound or a mixture of compounds into said measuring means; and (iii) means for controlling the operation of said measuring means so as to measure the intensities of one or more mass peaks of said sample; and (iv) means for the data input and output electrically coupled to said control means and to means for anaylzing said mass peaks, said anaylsis means comprising: a. first means for storing the mass spectrum of at least one target compound or a contracted mass spectrum thereof; b. second means for storing at least one spectral matching criterion; c. third means for storing a predetermined sensitivity factor with respect to each mass peak of said target compound's spectrum, said sensitivity factor relating the measured intensity of each mass peak to a quantity of said target compound; d. means for determining a measure of quantity of said target compund in said sample based upon the intensities of said measured mass peaks and said corresponding sensitivity factors, the mass peak at which the least quantity of said target compound is determined being stored in said second storage means as a reference peak, said quantity determination means being electrically coupled to said second and third storage means and to said measuring means; e. means for predicting the intensity of a mass peak of said sample at at least one other mass position of said target compound's mass spectrum, said prediction being based upon the intensity of said reference peak and said mass spectral data for said target compound, said prediction means being electrically coupled to said first and second storage means; f. first means for comparing the intensity of each measured mass peak to the intensity predicted therefor with respect to a predetermined tolerance, said comparison means being electrically coupled to said prediction means and to said measuring means, a mass peak being considered contaminated if its measured intensity exceeds said predicted intensity by more than said tolerance and uncontaminated if its measured intensity agrees with said predicted intensity within said tolerance; g. means for determining a probabilistic measure of the likelihood of the presence of said target compound based upon said uncontaminated mass peaks measured, said means for determining a probabilistic measure being electrically coupled to said first comparison means; and h. second means for comparing said probabilistic measure to said spectral matching criteria, said second comparison means being electrically coupled to said means for determining a probabilistic measure and to said second storage means, whereby, said target compound is identified as being present in said sample or as not being present therein in accordance with said spectral matching criterion.

Claim 24

The invention of claim 19 wherein said means for determining a probabilistic measure comprises: i. fourth means for storing a uniqueness factor for each mass peak in said mass spectrum of said target compound, said uniqueness factor reflecting the number of randomly selected mass spectra from a unvierse of compounds of interest which would have to be examined to find one having said mass peak; and ii. means for calculating a confidence index electrically coupled to said fourth storage means and to said first comparison means, said calculating means determining, for each uncontaminated mass peak measured, the corresponding uniqueness factor thereof and operating upon said factors to determine said confidence index, whereby, said target compound is identified as being present in said sample if said confidence index is greater than a predetermined value thereof.

Claim 25

The invention of claim 20 wherein said calculating means adds said uniqueness factors for said uncontaminated, measured mass peaks to determine said confidence index.

Claim 26

The invention of claim 20 wherein said calculating means increases said uniqueness factor at each uncontaminated mass peak measured by a tolerance factor which reflects the tolerance within which the relative intensity of said measured mass peak matches the relative intensity of the corresponding mass peak of said target compound's spectrum.

Claim 27

The invention of claim 20 wherein said calculating means reduces said uniqueness factor at each uncontaminated mass peak measured by a dilution factor which reflects the quantity of said target compound in said sample, said calculating means being electrically coupled to said quantity determination means.

Claim 28

The invention of claim 20 wherein the mass spectra of a plurality of target compounds, or contracted spectra thereof, are stored in said first storage means, and wherein the presence or absence of all or a subset of said target compounds is determined, said calculating means being electrically coupled to said measuring means and providing thereto a "skip to next target compound" signal whenever said confidence index is greater than said predetermined value therof, said control means being responsive to said signal.

Claim 29

The invention of claim 19 wherein the presence or absence of said target compound is confirmed by said matching means by a plurality of matching cycles.

Claim 30

In a mass spectrometric system comprised of (i) means for measuring the mass spectra of sample compounds; (ii) means for introducing a sample of a pure compound or a mixture of compounds into said measuring means; (iii) means for controlling the operation of said measuring means so as to measure the intensities of one or more mass peaks of said sample; and (iv) means for data input and output electrically coupled to said control means and to means for analyzing said mass peaks, said analysis means comprising: a. first means for storing the mass spectrum of at least one target compound or a contracted mass spectrum thereof; b. second means for storing a uniqueness factor for each mass peak in said mass spectrum of said target compound, said uniqueness factor reflecting the number of randomly selected mass spectra from a universe of compounds of interest which would have to be examined to find one having said mass peaks; c. means for correlating each of said measured mass peaks with a corresponding uniqueness factor, said correlation means being electrically coupled to said measuring means and to said second storage means, said correlation being displayed to an operator; d. third means for storing at least one spectral matching criterion; and e. means for matching said measured mass peaks to corresponding mass peaks of said stored spectrum of said target compound in accordance with said spectral matching criterion, said matching means being electrically coupled to said first and third storage means and to said measuring means, whereby, (i) a substantially pure sample of said target compound is introduced into said measuring means through said sample introduction means, said uniqueness factors are displayed for each measured mass peak of said target compound, and said operator selects mass peaks based upon at least one mass peak selection criterion and stores the same in said first storage means and said control means, and (ii) a subsequent sample of an unknown compound is introduced into said measuring means and said target compound is identified as being present in said unknown sample or as not being present therein in accordance with said spectral matching criterion.

Claim 31

In a mass spectrometric system comprised of (i) means for measuring the mass spectra of sample compounds; (ii) means for introducing a sample of a pure compound or a mixture of compounds into said measuring means; (iii) means for controlling the operation of said measuring means so as to measure the intensities of one or more mass peaks of said sample; and (iv) means for data input and output electrically coupled to said control means and to means for analyzing said mass peaks, said analysis means comprising: a. first means for storing the mass spectrum of at least one target compound or a contracted mass spectrum thereof; b. second means for storing a uniqueness factor for each mass peak in said mass spectrum of said target compound, said uniqueness factor reflecting the number of randomly selected mass spectra from a universe of compounds of interest which would have to be examined to find one having said mass peaks; c. means for correlating each of said measured mass peaks with a corresponding uniqueness factor, said correlation means being electrically coupled to said measuring means and to said second storage means, said correlation being displayed to an operator; d. third means for storing at least one spectral matching criterion; and e. means for matching said measured mass peaks to corresponding mass peaks of said stored spectrum of said target compound in accordance with said spectral matching criterion, said matching means being electrically coupled to said first and third storage means and to said measuring means, whereby, (i) a substantially pure sample of said target compound is introduced into said measuring means through said sample introduction means, said uniqueness factors are displayed for each measured mass peak of said target compound, and said operator selects mass peaks based upon at least one mass peak selection criterion and stores the same in said first storage means and said control means, and (ii) a subsequent sample of an unknown compound is introduced into said measuring means and said target compound is identified as being present in said unknown sample or as not being present therein in accordance with said spectral matching criterion.

Claim 32

The invention of claim 26 having in addition thereto: i. fourth means for storing at least one mass peak selection criterion; ii. means for comparing each of said uniqueness factors with said mass peak selection criterion, said comparison means being electrically coupled to said correlation means and said fourth storage means, whereby, said comparison means selects those mass peaks of said target compound which satisfy said selection criterion and stores the same in said first storage means.

Claim 33

In a compound identification system comprised of (i) means for measuring a pattern of physical characteristic of a sample compound as a function of at least one physical parameter; (ii) means for introducing a sample of a pure compound or a mixture of compounds into said measuring means; (iii) means for controlling the operation of said measuring means so as to measure said physical characteristic of said compound at one or more values of said parameters and (iv) means for data input and output electrically coupled to said control means and to means for analyzing said measured characteristics, said analysis means comprising: a. first means for storing the known characteristic pattern of at least one target compound, or a contracted pattern thereof; b. second means for storing at least one matching criterion; and c. means for matching said measured characteristics to corresponding characteristic patterns of said target compound on a probabilistic basis, the degree of said matching being determined with respect to matching means being electrically coupled to said first and second storage means and to said measuring means, whereby, said target compound is identified as being present in said sample or as not being present therein in accordance with said spectral matching criterion.

Claim 34

In a compound identification system comprised of (i) means for measuring a pattern of physical characteristic of a sample compound as a function of at least one physical parameter; (ii) means for introducing a sample of a pure compound or a mixture of compounds into said measuring means; (iii) means for controlling the operation of said measuring means so as to measure said physical characteristic of said compound at one or more values of said parameters and (iv) means for data input and output electrically coupled to said control means and to means for analyzing said measured characteristics, said analysis means comprising: a. first means for storing the known characteristic pattern of at least one target compound, or a contracted pattern thereof; b. second means for storing at least one matching criterion; and c. means for matching said measured characteristics to corresponding characteristic patterns of said target compound on a probabilistic basis, the degree of said matching being determined with respect to matching means being electrically coupled to said first and second storage means and to said measuring means, whereby, said target compound is identified as being present in said sample or as not being present therein in accordance with said spectral matching criterion.

Claim 35

The invention of claim 28 wherein said matching means comprises: i. means for determining a probabilistic measure of the likelihood of the presence of said target compound based upon said measured characteristics, said determination means being electrically coupled to said first storage means and said measuring means; and ii. means for comparing said probabilistic measure to said spectral matching criterion, said comparison means being electrically coupled to said determination means and said second storage means.

Claim 36

A mass spectrometric system comprising: a. means for measuring the mass spectrum of a sample compound, said measuring means producing an ion intensity corresponding to each mass peak of said sample; b. means for introducing a sample compound into said measuring means, said sample introduction means being in communication with said measuring means; c. means for controlling the operation of said measuring means so as to measure the intensities of one or more mass peaks of said sample, said control means being electrically coupled to said measuring means; d. means for converting said ion intensity into an electrical signal which is an analog of said ion intensity, said conversion means being electrically coupled to said measuring means; and e. means for analyzing said electrical signals, said analysis means comprising: i. first means for storing the mass spectrum of at least one target compound, or a contracted mass spectrum thereof, and at least one spectral matching criterion; and ii. means for matching the mass peaks represented by said electrical signals to corresponding mass peaks of said stored spectrum of said target compound in accordance with said spectral matching criterion, said matching means being electrically coupled to said storage means, whereby, said target compound is identified as being present in said sample or as not being present therein in accordance with said spectral matching criterion.

Claim 37

A mass spectrometric system comprising: a. means for measuring the mass spectrum of a sample compound, said measuring means producing an ion intensity corresponding to each mass peak of said sample; b. means for introducing a sample compound into said measuring means, said sample introduction means being in communication with said measuring means; c. means for controlling the operation of said measuring means so as to measure the intensities of one or more mass peaks of said sample, said control means being electrically coupled to said measuring means; d. means for converting said ion intensity into an electrical signal which is an analog of said ion intensity, said conversion means being electrically coupled to said measuring means; and e. means for analyzing said electrical signals, said analysis means comprising: i. first means for storing the mass spectrum of at least one target compound, or a contracted mass spectrum thereof, and at least one spectral matching criterion; and ii. means for matching the mass peaks represented by said electrical signals to corresponding mass peaks of said stored spectrum of said target compound in accordance with said spectral matching criterion, said matching means being electrically coupled to said storage means, whereby, said target compound is identified as being present in said sample or as not being present therein in accordance with said spectral matching criterion.

Claim 38

The invention of claim 30 wherein said control means is arranged and configured to provide to said measuring means, for each mass peak to be measured, an electrical control signal having (i) a dc component related to a first mass position below the mass position of said mass peak to be measured and (ii) a ramp component related to a mass scan by said measuring means from said first mass position to a second mass position, said second mass position being above said mass position of said mass peak to be measured.

Claim 39

The invention of claim 30 having in addition thereto means for temporarily storing the maximum value of said electrical signal, said temporary storage means being electrically coupled between said conversion means and said analysis means, said control means being arranged and configured to provide to said temporary storage means a mode select signal prior to the measurement of each mass peak of said sample, said means for temporary storage being responsive to said mode select signal by removing said previously stored maximum value of said electrical signal.

Claim 40

The invention of claim 30 having in addition thereto means for temporarily storing the maximum value of said electrical signal, said temporary storage means being electrically coupled between said conversion means and said analysis means, and wherein said control means comprises: i. means for generating, for each mass peak to be measured, an electrical control signal having a dc component related to a first mass position below the mass position of each mass peak to be measured and a ramp component related to a mass scan by said measuring means from said first mass position to a second mass position, said second mass position being above said mass position of said mass peak to be measured, said control signal generating means being electrically coupled to said measuring means; and ii. means for generating a mode select signal electrically coupled to said temporary storage means and to said control signal generating means, said mode select generating means being arranged and configured to provide to said temporary storage means a mode select signal prior to the measurement of each mass peak of said sample, said temporary storage means being responsive to said mode select signal by removing said previously stored maximum value of said electrical signal therefrom.

Claim 41

The invention of claim 30 wherein said control means comprises: i. means for generating, for each mass peak to be measured, an electrical control signal related to the mass position of said mass peak to be measured, said control signal generating means being electrically coupled to said measuring means; and ii. means for adjusting said electrical control signal to correct for an offset in the relationship between said electrical control signal and said mass position, said adjusting means being electrically coupled to said control signal generating means.

Claim 42

The invention of claim 30 wherein said control means comprises: i. means for generating, for each mass peak to be measured, an electrical control signal whose amplitude is related to the mass position of said mass peak to be measured by a substantially constant scale factor over the mass range, said control signal generating means being electrically coupled to said measuring means; and ii. means for adjusting said electrical control signal to correct for errors in said scale factor, said adjusting means being electrically coupled to said control signal generating means.

Claim 43

The invention of claim 30 wherein said control means comprises: i. means for generating, for each mass peak to be measured, an electrical control signal whose amplitude is related to the mass position of said mass peak to be measured by a substantially constant scale factor over the mass range, said control signal generating means being electrically coupled to said measuring means; and ii. means for adjusting said electrical control signal to correct for both offset and scale factor error in the relationship between said electrical control signal and said mass position, said adjusting means being electrically coupled to said control signal generating means.

Claim 44

The invention of claim 36 wherein said means for adjusting said offset and scale factor of said electrical control signal is electrically coupled to said analysis means, said adjusting means being arranged and configured to calculate the appropriate offset and scale factor correction parameters based upon the actual values of said electrical control signals required to measure mass peaks at a plurality of known mass positions of at least one known compound introduced into said system.

Claim 45

The invention of claim 30 having in addition thereto means for temporarily storing the maximum value of said electrical signal, said temporary storage means being electrically coupled between said conversion means and said analysis means, and wherein said control means comprises: i. means for generating, for each mass peak to be measured, an electrical control signal having a dc component related to a first mass position below the mass position of each mass peak to be measured and a ramp component related to a mass scan by said measuring means from said first mass position to a second mass position, said second mass position being above said mass position of said mass peak to be measured, said control signal generating means being electrically coupled to said measuring means; ii. means for adjusting said electrical control signal to correct for both offset and scale factor error in the relationship between said electrical control signal and said mass position, said adjusting means being electrically coupled to said control signal generating means; and iii. means for generating a mode select signal electrically coupled to said temporary storage means and to said control signal generating means, said mode select generating means being arranged and configured to provide to said temporary storage means a mode select signal prior to the measurement of each mass peak of said sample, said temporary storage means being responsive to said mode select signal by removing said previously stored maximum value of said electrical signal therefrom.

Claim 46

The invention of claim 30 wherein said conversion means is arranged and configured to provide selectible gain.

Claim 47

The invention of claim 39 wherein said analysis means is arranged and configured to generate a rescan signal, and to provide the same to said control means, whenever the amplitude of said electrical signal is too high or too low for an accurate measure of the mass peak to which it relates, and wherein said control means is responsive to said rescan signal by (i) providing a gain select signal to said conversion means before the next measurement of a mass peak, and by (ii) repeating the measurement of said mass peak, said gain select signal being related to a gain of said conversion means which is appropriate for a more accurate measure of said mass peak, said conversion means being responsive to said gain select signal by changing its gain in accordance therewith, whereby, said system automatically establishes the appropriate gain setting of said conversion means for an accurate measure of each mass peak.

Claim 48

The invention of claim 39 wherein said conversion means comprises means for filtering said electrical signal, said filtering means having a selectible time constant, and wherein said control means comprises: i. means for generating an electrical control signal having a dc component related to a first mass position below the mass position of each mass peak to be measured and a ramp component related to a mass scan by said measuring means from said first mass position of a second mass position, said second mass position being above said mass position of said mass peak to be measured, said control signal generating means being electrically coupled to said measuring means, said ramp component having a selectible slope; ii. means for determining said filtering means time constant and said ramp slope, said determination means being electrically coupled to said conversion means and to said control signal generating means, and providing thereto time constant select and slope select signals respectively, said time constant and ramp slope being selected as a function of a gain of said conversion means, said conversion means being responsive to said time constant select signal and said control signal generating means being responsive to said slope select signal.

Claim 49

The invention of claim 41 wherein said control means has in addition thereto means for timing a delay between successive measurements by said measuring means, said timing means being electrically coupled to said control signal generating means and to said determination means, said delay being a function of a step in mass position between successive measurements, the time constant of said filtering means, the recovery time required for said conversion means following said step in mass position and the changes required of said gain and time constant settings of said conversion means.

Claim 50

The invention of claim 30 wherein: i. said conversion means is arranged and configured to provide selectible gain; ii. said alanysis means is arranged and configured to generate a rescan signal, and to provide the same to said control means, whenever the amplitude of said electrical signal is too high or too low for an accurate measure of the mass peak to which it relates, said control means being responsive to said rescan signal by providing a gain select signal to said conversion means before the mext measurement of a mass peak and by repeating the measurement of said mass peak, said gain select signal being related to a gain of said conversion means which is appropriate for a more accurate measure of said mass peak, said conversion means being responsive to said gain select signal by changing its gain in accordance therewith; iii. said conversion means comprises means for filtering said electrical signal, said filtering means having a selectible time constant; and iv. said control means comprises: aa. means for generating an electrical control signal having a dc component related to a first mass position below the mass position of each mass peak to be measured and a ramp component related to a mass scan by said measuring means from said first mass position to a second mass position, said second mass position being above said mass position of said mass peak to be measured, said control signal generating means being electrically coupled to said measuring means, said ramp component having a selectible slope; bb. means for determining said filtering means time constant and said ramp slope, said determination means being electrically coupled to said conversion means and to said control signal generating means, and providing thereto time constant select and slope select signals respectively, said time constant and ramp slope being selected as a function of the gain of said conversion means, said conversion means being responsive to said time constant select signal and said control signal generating means being responsive to said slope select signal; and cc. means for timing a delay between successive measurements by said measuring means, said timing means being electrically coupled to said control signal generating means and to said determination means, said delay being a function of the step in mass position between successive measurements, the time constant of said filtering means, the recovery time required for said conversion means following said step in mass position and the changes required of said gain and time constant settings of said conversion means.

Claim 51

The invention of claim 30 wherein: i. said conversion means is arranged and configured to provide selectible gain; ii. said analysis means is arranged and configured to generate a rescan signal, and to provide the same to said control means, whenever the amplitude of said electrical signal is too high or too low for an accurate measure of the mass peak to which it relates, said control means being responsive to said gain select signal by changing its gain in accordance therewith; iii. means for temporarily storing the maximum value of said electrical signal, included in addition thereto, said temporary storage means being electrically coupled between said conversion means and said analysis means; and iv. said control means comprises: aa. means for generating, for each mass peak to be measured, an electrical control signal having a dc component related to a first mass position below the mass position of each mass peak to be measured and a ramp component related to a mass scan by said measuring means from said first mass position to a second mass position, said second mass position being above said mass position of said mass peak to be measured, said control signal generating means being electrically coupled to said measuring means; and electrically coupled to said temporary storage means and to said control signal generating means, said mode select generating means being arranged and configured to provide to said temporary storage means a mode select signal prior to the measurement of each mass peak of said sample, said temporary storage means being responsive to said mode select signal by removing said previously stored maximum value of said electrical signal therefrom.

Claim 52

A mass spectrometric system comprising: a. means for measuring the mass spectrum of a sample compound, said measuring means producing an ion intensity corresponding to each mass peak of said sample; b. means for introducing a sample compound into said measuring means, said sample introduction means being in communication with said measuring means; c. means for controlling the operation of said measuring means so as to measure the intensities of one or more mass peaks of said sample, said control means being electrically coupled to said measuring means, said control means comprising: i. means for generating, for each mass peak to be measured, an electrical control signal whose amplitude is related to the mass position of said mass peak to be measured by a substantially constant scale factor over the mass range, said control signal generating means being electrically coupled to said measuring means; and ii. means for adjusting said electrical control signal to correct for both offset and scale factor error in the relationship between said electrical control signal and said mass position, said adjusting means being electrically coupled to said control signal generating means; d. means for converting said ion intensity into an electrical signal which is an analog of said ion intensity, said conversion means being electrically coupled to said measuring means; and e. means for analyzing said electrical signals, said analysis means being electrically coupled to said conversion means, said analysis means comprising: i. first means for storing the mass spectrum of at least one target compound or a contracted mass spectrum thereof; ii. second means for storing at least one spectral matching criterion; and iii. means for matching said measured mass peaks to corresponding mass peaks of said stored spectrum of said target compound in accordance with said spectral matching criterion, said matching means being electrically coupled to said first and second storage means and to said conversion means, whereby, said target compound is identified as being present in said sample or as not being present in said sample or as not being present therein in accordance with said spectral matching criterion.

Claim 53

A mass spectrometric system comprising: a. means for measuring the mass spectrum of a sample compound, said measuring means producing an ion intensity corresponding to each mass peak of said sample; b. means for introducing a sample compound into said measuring means, said sample introduction means being in communication with said measuring means; c. means for controlling the operation of said measuring means so as to measure the intensities of one or more mass peaks of said sample, said control means being electrically coupled to said measuring means, said control means comprising: i. means for generating, for each mass peak to be measured, an electrical control signal whose amplitude is related to the mass position of said mass peak to be measured by a substantially constant scale factor over the mass range, said control signal generating means being electrically coupled to said measuring means; and ii. means for adjusting said electrical control signal to correct for both offset and scale factor error in the relationship between said electrical control signal and said mass position, said adjusting means being electrically coupled to said control signal generating means; d. means for converting said ion intensity into an electrical signal which is an analog of said ion intensity, said conversion means being electrically coupled to said measuring means; and e. means for analyzing said electrical signals, said analysis means being electrically coupled to said conversion means, said analysis means comprising: i. first means for storing the mass spectrum of at least one target compound or a contracted mass spectrum thereof; ii. second means for storing at least one spectral matching criterion; and iii. means for matching said measured mass peaks to corresponding mass peaks of said stored spectrum of said target compound in accordance with said spectral matching criterion, said matching means being electrically coupled to said first and second storage means and to said conversion means, whereby, said target compound is identified as being present in said sample or as not being present in said sample or as not being present therein in accordance with said spectral matching criterion.

Claim 54

The invention of claim 45 wherein said matching means comprises: aa. means for determining a probabilistic measure of the likelihood of the presence of said target compound based upon said measured mass peaks, said determination means being electrically coupled to said first storage means said conversion means, and bb. means for comparing said probabilistic measure to said spectral matching criterion, said comparison means being electrically coupled to said determination means and said second storage means.